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Issue 6, 2006
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The effect of the conformation on the quadratic nonlinear optical response of metal carbonyl based chromophores with one-dimensional charge transfer capabilities: a computational investigation

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Abstract

The synthesis and the quadratic nonlinear optical (NLO) properties of (4-(4′-dimethylaminophenyl)pyridine)chromium and tungsten pentacarbonyl are reported. Experimentally, the chromophores exhibit molecular hyperpolarizabilities (β) equal to 15.5 and 21.7 × 10−30 cm5 esu−1, respectively at 1.064 μm, which arise from a charge transfer capability along the molecular C2 symmetry axis, in relation to the π-conjugated structure of the ligand. At a more fundamental level, these molecules have been investigated as possible synthetic targets to illustrate the ZINDO prediction that, in chromophores with one-dimensional charge transfer capabilities a specific set of substituents could be found to switch the β direction, on passing from a ground state geometry with co-planar aromatic rings to a conformation in which the rings are perpendicular. Due to the C2 symmetry requirement, this situation implies that β is necessarily vanishing for a specific conformation. The possibilities to observe experimentally and to use this intriguing effect in a perspective of a molecular switch are critically evaluated.

Graphical abstract: The effect of the conformation on the quadratic nonlinear optical response of metal carbonyl based chromophores with one-dimensional charge transfer capabilities: a computational investigation

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Publication details

The article was received on 27 Jan 2006, accepted on 23 Mar 2006 and first published on 10 Apr 2006


Article type: Paper
DOI: 10.1039/B601315E
Citation: New J. Chem., 2006,30, 921-928
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    The effect of the conformation on the quadratic nonlinear optical response of metal carbonyl based chromophores with one-dimensional charge transfer capabilities: a computational investigation

    J. Lamère, I. Sasaki, P. G. Lacroix and K. Nakatani, New J. Chem., 2006, 30, 921
    DOI: 10.1039/B601315E

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